REMARK Name = BDB054087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.751 -5.494 -1.278 0.00 0.00 +0.215 C ATOM 2 C LIG 1 1.350 -4.766 -1.020 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.619 -4.486 -1.985 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.879 -4.622 0.311 0.00 0.00 -0.277 N ATOM 5 C LIG 1 -0.607 -4.440 0.586 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.708 -5.457 1.685 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.486 -5.988 2.486 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -1.110 -3.076 1.217 0.00 0.00 +0.254 C ATOM 9 O LIG 1 -0.384 -2.432 1.978 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 -2.424 -2.825 0.978 0.00 0.00 -0.203 NA ATOM 11 C LIG 1 -2.687 -1.362 0.733 0.00 0.00 +0.193 C ATOM 12 C LIG 1 -4.167 -0.899 1.041 0.00 0.00 +0.255 C ATOM 13 O LIG 1 -5.166 -1.530 0.660 0.00 0.00 -0.272 OA ATOM 14 N LIG 1 -4.212 0.237 1.785 0.00 0.00 -0.203 NA ATOM 15 C LIG 1 -4.698 1.442 1.042 0.00 0.00 +0.193 C ATOM 16 C LIG 1 -4.099 2.797 1.638 0.00 0.00 +0.255 C ATOM 17 O LIG 1 -4.066 3.025 2.852 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 -3.779 3.684 0.662 0.00 0.00 -0.202 NA ATOM 19 C LIG 1 -2.646 4.612 0.986 0.00 0.00 +0.204 C ATOM 20 C LIG 1 -1.381 4.091 0.345 0.00 0.00 +0.093 C ATOM 21 S LIG 1 -0.056 3.350 -0.457 0.00 0.00 -0.080 S ATOM 22 S LIG 1 1.622 4.385 0.134 0.00 0.00 -0.080 S ATOM 23 C LIG 1 2.830 3.196 0.398 0.00 0.00 +0.091 C ATOM 24 C LIG 1 3.953 2.257 0.753 0.00 0.00 +0.200 C ATOM 25 N LIG 1 4.334 2.587 2.139 0.00 0.00 -0.128 NA ATOM 26 C LIG 1 5.234 2.400 -0.149 0.00 0.00 +0.254 C ATOM 27 O LIG 1 5.275 3.213 -1.085 0.00 0.00 -0.272 OA ATOM 28 N LIG 1 6.234 1.571 0.240 0.00 0.00 -0.202 NA ATOM 29 C LIG 1 6.941 0.842 -0.861 0.00 0.00 +0.204 C ATOM 30 C LIG 1 6.837 -0.780 -0.788 0.00 0.00 +0.256 C ATOM 31 O LIG 1 7.838 -1.478 -0.996 0.00 0.00 -0.272 OA ATOM 32 N LIG 1 5.577 -1.224 -0.567 0.00 0.00 -0.194 NA ATOM 33 C LIG 1 5.189 -2.652 -0.974 0.00 0.00 +0.201 C ATOM 34 C LIG 1 4.624 -3.952 -1.466 0.00 0.00 +0.264 C ATOM 35 O LIG 1 4.898 -4.264 -2.626 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 1.323 -5.257 1.430 0.00 0.00 +0.094 C ATOM 37 N LIG 1 3.834 -4.638 -0.610 0.00 0.00 -0.200 NA ENDROOT BRANCH 1 39 ATOM 38 C LIG 1 2.222 -7.957 -2.203 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.551 -7.051 -0.889 0.00 0.00 +0.196 C ATOM 40 O LIG 1 3.561 -7.717 -0.326 0.00 0.00 -0.228 OA ENDBRANCH 1 39 BRANCH 19 41 ATOM 41 C LIG 1 -2.986 6.071 0.454 0.00 0.00 +0.257 C ATOM 42 N LIG 1 -3.262 6.920 1.473 0.00 0.00 -0.194 NA ATOM 43 O LIG 1 -2.963 6.381 -0.746 0.00 0.00 -0.272 OA BRANCH 42 44 ATOM 44 C LIG 1 -3.598 8.302 1.032 0.00 0.00 +0.203 C BRANCH 44 45 ATOM 45 C LIG 1 -3.944 9.581 0.481 0.00 0.00 +0.283 C ATOM 46 O LIG 1 -4.147 10.585 1.157 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 -4.090 9.708 -0.966 0.00 0.00 -0.086 NA ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 19 41 BRANCH 11 48 ATOM 48 C LIG 1 -2.387 -1.158 -0.707 0.00 0.00 +0.027 C BRANCH 48 49 ATOM 49 C LIG 1 -1.863 -1.201 -2.160 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 -1.180 -1.481 -3.507 0.00 0.00 +0.129 C BRANCH 50 51 ATOM 51 N LIG 1 -0.497 -1.838 -4.605 0.00 0.00 -0.234 NA ATOM 52 C LIG 1 0.782 -1.944 -4.462 0.00 0.00 +0.284 C ATOM 53 N LIG 1 1.520 -1.611 -3.260 0.00 0.00 -0.104 NA ATOM 54 N LIG 1 1.532 -2.355 -5.646 0.00 0.00 -0.104 NA ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 11 48 BRANCH 15 55 ATOM 55 C LIG 1 -6.177 1.498 1.191 0.00 0.00 +0.027 C BRANCH 55 56 ATOM 56 C LIG 1 -7.695 1.473 1.445 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -9.176 1.353 1.835 0.00 0.00 +0.129 C BRANCH 57 58 ATOM 58 N LIG 1 -10.426 1.183 2.299 0.00 0.00 -0.234 NA ATOM 59 C LIG 1 -10.530 0.759 3.512 0.00 0.00 +0.284 C ATOM 60 N LIG 1 -11.878 0.551 4.032 0.00 0.00 -0.104 NA ATOM 61 N LIG 1 -9.418 0.473 4.410 0.00 0.00 -0.104 NA ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 15 55 BRANCH 29 62 ATOM 62 C LIG 1 8.383 1.315 -0.895 0.00 0.00 +0.139 C BRANCH 62 63 ATOM 63 C LIG 1 9.866 1.778 -1.062 0.00 0.00 +0.367 C ATOM 64 O LIG 1 10.618 1.896 -0.028 0.00 0.00 -0.246 OA ATOM 65 O LIG 1 10.289 2.027 -2.242 0.00 0.00 -0.246 OA ENDBRANCH 62 63 ENDBRANCH 29 62 TORSDOF 14